Information card for entry 4038077

Structure parameters

• Formula: C24 H14 F6 N2 O2
• Calculated formula: C24 H14 F6 N2 O2
• SMILES: c1c2[C@H](OC(=Nc2ccc1)c1ccc(C2=Nc3ccccc3[C@@H](O2)C(F)(F)F)cc1)C(F)(F)F
• Title of publication: N-Heterocyclic Carbene Catalysis Exploiting Oxidative Imine Umpolung for the Generation of Imidoyl Azoliums.
• Authors of publication: Das, Tamal Kanti; Madica, Krishnaprasad; Krishnan, Jagadeesh; Marelli, Udaya Kiran; Biju, Akkattu T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 5114 - 5121
• a: 5.7211 ± 0.0004 Å
• b: 8.2943 ± 0.0006 Å
• c: 11.0522 ± 0.0007 Å
• α: 92.866 ± 0.004°
• β: 91.401 ± 0.004°
• γ: 99.979 ± 0.004°
• Cell volume: 515.58 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No